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CAS 58827-89-7 ethyl 2-(4-(methylsulfonamido)phenyl)acetate molecular structure lightbox
CAS RN: 58827-89-7

ethyl 2-(4-(methylsulfonamido)phenyl)acetate

  • Product code: SSC-167165
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 58827-89-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

58827-89-7 / ethyl 2-[4-(methanesulfonamido)phenyl]acetate

Standard CAS: 58827-89-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
58827-89-7
Multi CAS
No
Molecular Formula
C11H15NO4S
Molecular Weight
257.310000
Exact Mass
257.072179
InChI
InChI=1S/C11H15NO4S/c1-3-16-11(13)8-9-4-6-10(7-5-9)12-17(2,14)15/h4-7,12H,3,8H2,1-2H3
InChIKey
GRAKPWQWJZKXEH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
65.25
TPSA
72.47

LogP / Solubility

WLOGP
1.16
MLOGP
1.03
XLogP3
1
Consensus LogP
1.06
Log S (ESOL)
-2.1
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.51
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.9
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.46

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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